MMsINC Database Search


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MMsINC code: MMs03241125

Type: Neutral
Formula: C₁₅H₁₇NS

SMILES:

S(C(N(C)c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C15H17NS/c1-13(17-15-11-7-4-8-12-15)16(2)14-9-5-3-6-10-14/h3-13H,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8583 kcal/mol

Physical Properties
Molecular Weight: 243.374 g/mol	logS: -4.33597	SlogP: 4.2611	Reactive groups: 0

Topological Properties
Globularity: 0.08014	Sterimol/B1: 2.03144	Sterimol/B2: 3.79285	Sterimol/B3: 4.97497
Sterimol/B4: 5.32855	Sterimol/L: 14.631

Surface and Volume Properties
Accessible surface: 476.859	Positive charged surface: 273.111	Negative charged surface: 203.748	Volume: 254.5
Hydrophobic surface: 434.582	Hydrophilic surface: 42.277

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.